# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_m18266
_database_code_depnum_ccdc_archive 'CCDC 1889819'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2017). 
# CIFFIX: http://xray.uky.edu/people/parkin/programs/ciffix 
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H16 Au N2 S2, F6 P'
_chemical_formula_sum            'C15 H16 Au F6 N2 P S2'
_chemical_formula_weight         630.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.7242(2)
_cell_length_b                   11.1154(2)
_cell_length_c                   21.8365(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1874.83(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.50

_exptl_crystal_description       'block cut from rod'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    8.215
_shelx_estimated_absorpt_T_min   0.494
_shelx_estimated_absorpt_T_max   0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;

_exptl_special_details           
; 
The crystal was mounted using polyisobutene oil on the tip of a fine glass 
fibre, which was fastened in a copper mounting pin with electrical solder. 
It was placed directly into the cold gas stream of a liquid-nitrogen based 
cryostat (Hope, 1994; Parkin & Hope, 1998). 
 
Diffraction data were collected with the crystal at 90K, which is standard 
practice in this laboratory for the majority of flash-cooled crystals. 
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 5.6
_diffrn_reflns_number            25495
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.615
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.986

_reflns_number_total             4263
_reflns_number_gt                4163
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.724
_reflns_Friedel_fraction_max     0.972
_reflns_Friedel_fraction_full    0.969
_reflns_special_details          
; 
Reflections were merged by SHELXL according to the crystal 
class for the calculation of statistics and refinement. 
 
_reflns_Friedel_fraction is defined as the number of unique 
Friedel pairs measured divided by the number that would be 
possible theoretically, ignoring centric projections and 
systematic absences. 
;

_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'

_refine_special_details          
; 
Refinement progress was checked using Platon (Spek, 2009) and by 
an R-tensor (Parkin, 2000). The final model was further checked 
with the IUCr utility checkCIF. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00073(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
Flack 'x' determined using 1703 quotients [(I+)-(I-)]/[(I+)+(I-)] 
[Parsons, Flack and Wagner (2013)]. 
;
_refine_ls_abs_structure_Flack   0.005(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4263
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0123
_refine_ls_R_factor_gt           0.0117
_refine_ls_wR_factor_ref         0.0248
_refine_ls_wR_factor_gt          0.0246
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_restrained_S_all      0.890
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.87176(2) 0.70555(2) 0.54945(2) 0.00939(4) Uani 1 1 d . . . . .
S1 S 0.81011(10) 0.70249(8) 0.44733(3) 0.01195(14) Uani 1 1 d . . . . .
S2 S 0.89512(13) 0.49719(7) 0.52110(3) 0.01420(18) Uani 1 1 d . . . . .
N1 N 0.9295(3) 0.7020(3) 0.64202(10) 0.0114(5) Uani 1 1 d . . . . .
N2 N 0.7914(4) 0.4774(3) 0.40367(12) 0.0146(6) Uani 1 1 d . . . . .
C1 C 0.8378(4) 0.8872(3) 0.55678(14) 0.0121(7) Uani 1 1 d . . . . .
C2 C 0.9008(4) 0.9647(3) 0.51257(14) 0.0138(7) Uani 1 1 d . . . . .
H2 H 0.957217 0.933722 0.477263 0.017 Uiso 1 1 calc R U . . .
C3 C 0.8811(6) 1.0886(3) 0.52006(15) 0.0206(7) Uani 1 1 d . . . . .
H3 H 0.925368 1.142436 0.490136 0.025 Uiso 1 1 calc R U . . .
C4 C 0.7970(5) 1.1325(3) 0.57105(15) 0.0194(8) Uani 1 1 d . . . . .
H4 H 0.783708 1.216881 0.576241 0.023 Uiso 1 1 calc R U . . .
C5 C 0.7320(4) 1.0545(3) 0.61469(15) 0.0158(7) Uani 1 1 d . . . . .
H5 H 0.672863 1.085792 0.649359 0.019 Uiso 1 1 calc R U . . .
C6 C 0.7524(4) 0.9304(3) 0.60836(14) 0.0120(7) Uani 1 1 d . . . . .
C7 C 0.6902(4) 0.8434(3) 0.65708(14) 0.0139(7) Uani 1 1 d . . . . .
H7A H 0.634950 0.888594 0.690891 0.017 Uiso 1 1 calc R U . . .
H7B H 0.602819 0.788329 0.639344 0.017 Uiso 1 1 calc R U . . .
C8 C 0.8400(4) 0.7716(3) 0.68158(13) 0.0122(7) Uani 1 1 d . . . . .
C9 C 0.8909(4) 0.7781(3) 0.74232(12) 0.0147(7) Uani 1 1 d . . . . .
H9 H 0.826147 0.824928 0.770597 0.018 Uiso 1 1 calc R U . . .
C10 C 1.0357(4) 0.7165(3) 0.76161(13) 0.0175(7) Uani 1 1 d . . . . .
H10 H 1.074360 0.723920 0.802737 0.021 Uiso 1 1 calc R U . . .
C11 C 1.1244(5) 0.6440(3) 0.72100(13) 0.0168(7) Uani 1 1 d . . . . .
H11 H 1.222700 0.599419 0.734005 0.020 Uiso 1 1 calc R U . . .
C12 C 1.0677(4) 0.6374(3) 0.66115(13) 0.0132(7) Uani 1 1 d . . . . .
H12 H 1.126577 0.586758 0.632971 0.016 Uiso 1 1 calc R U . . .
C13 C 0.8288(4) 0.5470(3) 0.45042(15) 0.0117(6) Uani 1 1 d . . . . .
C14 C 0.7229(5) 0.5262(3) 0.34605(14) 0.0189(8) Uani 1 1 d . . . . .
H14A H 0.749838 0.612175 0.343452 0.028 Uiso 1 1 calc R U . . .
H14B H 0.597057 0.514967 0.344838 0.028 Uiso 1 1 calc R U . . .
H14C H 0.775965 0.483963 0.311417 0.028 Uiso 1 1 calc R U . . .
C15 C 0.8037(5) 0.3464(3) 0.40808(16) 0.0222(8) Uani 1 1 d . . . . .
H15A H 0.694353 0.313918 0.423698 0.033 Uiso 1 1 calc R U . . .
H15B H 0.897973 0.324812 0.436046 0.033 Uiso 1 1 calc R U . . .
H15C H 0.827159 0.312666 0.367451 0.033 Uiso 1 1 calc R U . . .
P1 P 0.55548(12) 0.44468(8) 0.67175(4) 0.01442(18) Uani 1 1 d . . . . .
F1 F 0.5582(3) 0.56701(17) 0.63317(8) 0.0226(5) Uani 1 1 d . . . . .
F2 F 0.5498(3) 0.32242(18) 0.71053(9) 0.0293(5) Uani 1 1 d . . . . .
F3 F 0.7576(3) 0.4575(2) 0.68538(10) 0.0291(5) Uani 1 1 d . . . . .
F4 F 0.3513(3) 0.43172(17) 0.65841(8) 0.0208(4) Uani 1 1 d . . . . .
F5 F 0.5953(3) 0.37001(18) 0.61101(9) 0.0290(5) Uani 1 1 d . . . . .
F6 F 0.5119(3) 0.5194(2) 0.73274(8) 0.0249(5) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.043(3) . ?
Au1 N1 2.071(2) . ?
Au1 S1 2.2803(7) . ?
Au1 S2 2.4040(8) . ?
S1 C13 1.735(3) . ?
S2 C13 1.718(3) . ?
N1 C8 1.350(4) . ?
N1 C12 1.353(4) . ?
N2 C13 1.314(4) . ?
N2 C15 1.462(4) . ?
N2 C14 1.469(4) . ?
C1 C2 1.382(4) . ?
C1 C6 1.391(4) . ?
C2 C3 1.395(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.516(4) . ?
C7 C8 1.504(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.386(4) . ?
C9 C10 1.377(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
P1 F5 1.595(2) . ?
P1 F3 1.596(2) . ?
P1 F1 1.600(2) . ?
P1 F2 1.602(2) . ?
P1 F6 1.605(2) . ?
P1 F4 1.610(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 N1 88.27(12) . . ?
C1 Au1 S1 93.70(9) . . ?
N1 Au1 S1 178.02(9) . . ?
C1 Au1 S2 169.18(9) . . ?
N1 Au1 S2 102.53(8) . . ?
S1 Au1 S2 75.49(3) . . ?
C13 S1 Au1 87.68(11) . . ?
C13 S2 Au1 84.16(11) . . ?
C8 N1 C12 120.7(2) . . ?
C8 N1 Au1 120.2(2) . . ?
C12 N1 Au1 118.8(2) . . ?
C13 N2 C15 121.4(3) . . ?
C13 N2 C14 121.8(3) . . ?
C15 N2 C14 116.6(3) . . ?
C2 C1 C6 121.2(3) . . ?
C2 C1 Au1 121.1(2) . . ?
C6 C1 Au1 117.7(2) . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.4(3) . . ?
C1 C6 C7 119.9(3) . . ?
C5 C6 C7 121.7(3) . . ?
C8 C7 C6 110.2(3) . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N1 C8 C9 119.8(3) . . ?
N1 C8 C7 118.1(3) . . ?
C9 C8 C7 122.1(3) . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 118.8(3) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
N1 C12 C11 121.0(3) . . ?
N1 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
N2 C13 S2 125.0(2) . . ?
N2 C13 S1 122.6(3) . . ?
S2 C13 S1 112.38(18) . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F5 P1 F3 90.74(12) . . ?
F5 P1 F1 90.10(11) . . ?
F3 P1 F1 90.54(12) . . ?
F5 P1 F2 90.20(12) . . ?
F3 P1 F2 90.23(12) . . ?
F1 P1 F2 179.17(13) . . ?
F5 P1 F6 179.01(13) . . ?
F3 P1 F6 90.25(12) . . ?
F1 P1 F6 89.99(11) . . ?
F2 P1 F6 89.70(12) . . ?
F5 P1 F4 89.53(11) . . ?
F3 P1 F4 179.67(13) . . ?
F1 P1 F4 89.65(11) . . ?
F2 P1 F4 89.58(11) . . ?
F6 P1 F4 89.49(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.0(5) . . . . ?
Au1 C1 C2 C3 -177.6(3) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C2 C1 C6 C5 -0.3(5) . . . . ?
Au1 C1 C6 C5 178.5(2) . . . . ?
C2 C1 C6 C7 -177.9(3) . . . . ?
Au1 C1 C6 C7 0.8(4) . . . . ?
C4 C5 C6 C1 -0.7(5) . . . . ?
C4 C5 C6 C7 176.9(3) . . . . ?
C1 C6 C7 C8 58.0(4) . . . . ?
C5 C6 C7 C8 -119.6(3) . . . . ?
C12 N1 C8 C9 0.7(5) . . . . ?
Au1 N1 C8 C9 -173.4(2) . . . . ?
C12 N1 C8 C7 178.6(3) . . . . ?
Au1 N1 C8 C7 4.6(4) . . . . ?
C6 C7 C8 N1 -60.5(4) . . . . ?
C6 C7 C8 C9 117.4(3) . . . . ?
N1 C8 C9 C10 2.0(5) . . . . ?
C7 C8 C9 C10 -175.8(3) . . . . ?
C8 C9 C10 C11 -3.1(5) . . . . ?
C9 C10 C11 C12 1.6(5) . . . . ?
C8 N1 C12 C11 -2.2(5) . . . . ?
Au1 N1 C12 C11 171.9(2) . . . . ?
C10 C11 C12 N1 1.0(5) . . . . ?
C15 N2 C13 S2 -0.1(5) . . . . ?
C14 N2 C13 S2 175.3(2) . . . . ?
C15 N2 C13 S1 -178.3(3) . . . . ?
C14 N2 C13 S1 -2.9(4) . . . . ?
Au1 S2 C13 N2 -173.7(3) . . . . ?
Au1 S2 C13 S1 4.67(14) . . . . ?
Au1 S1 C13 N2 173.5(3) . . . . ?
Au1 S1 C13 S2 -4.91(15) . . . . ?

_refine_diff_density_max         0.931
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.065

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_m18271
_database_code_depnum_ccdc_archive 'CCDC 1889821'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2017). 
# CIFFIX: http://xray.uky.edu/people/parkin/programs/ciffix 
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Au N2 O S2, F6 P'
_chemical_formula_sum            'C18 H18 Au F6 N2 O P S2'
_chemical_formula_weight         684.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.858(5)
_cell_length_b                   7.8812(16)
_cell_length_c                   21.855(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.33(3)
_cell_angle_gamma                90
_cell_volume                     4246.6(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    5078
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      27.35

_exptl_crystal_description       'block cut from lath'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_F_000             2624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    7.267
_shelx_estimated_absorpt_T_min   0.594
_shelx_estimated_absorpt_T_max   0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;

_exptl_special_details           
; 
The crystal was mounted using polyisobutene oil on the tip of a fine glass 
fibre, which was fastened in a copper mounting pin with electrical solder. 
It was placed directly into the cold gas stream of a liquid-nitrogen based 
cryostat (Hope, 1994; Parkin & Hope, 1998). 
 
Diffraction data were collected with the crystal at 90K, which is standard 
practice in this laboratory for the majority of flash-cooled crystals. 
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 5.6
_diffrn_reflns_number            112788
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.478
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999

_reflns_number_total             9810
_reflns_number_gt                7577
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
; 
Reflections were merged by SHELXL according to the crystal 
class for the calculation of statistics and refinement. 
 
_reflns_Friedel_fraction is defined as the number of unique 
Friedel pairs measured divided by the number that would be 
possible theoretically, ignoring centric projections and 
systematic absences. 
;

_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'

_refine_special_details          
; 
Refinement progress was checked using Platon (Spek, 2009) and by 
an R-tensor (Parkin, 2000). The final model was further checked 
with the IUCr utility checkCIF. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0106P)²+1.0066P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000094(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9810
_refine_ls_number_parameters     560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0153
_refine_ls_wR_factor_ref         0.0343
_refine_ls_wR_factor_gt          0.0323
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1A Au 0.27839(2) 0.55097(2) 0.22340(2) 0.01099(3) Uani 1 1 d . . . . .
S1A S 0.18652(2) 0.58782(7) 0.20957(2) 0.01533(12) Uani 1 1 d . . . . .
S2A S 0.25361(2) 0.53217(7) 0.11493(2) 0.01740(12) Uani 1 1 d . . . . .
O1A O 0.41438(6) 0.81195(19) 0.33215(6) 0.0209(4) Uani 1 1 d . . . . .
N1A N 0.36012(7) 0.5001(2) 0.22728(7) 0.0119(4) Uani 1 1 d . . . . .
N2A N 0.14555(8) 0.5727(2) 0.08987(8) 0.0170(4) Uani 1 1 d . . . . .
C1A C 0.28684(9) 0.5891(3) 0.31656(9) 0.0122(4) Uani 1 1 d . . . . .
C2A C 0.24484(9) 0.5535(3) 0.35071(9) 0.0159(5) Uani 1 1 d . . . . .
H2A H 0.212380 0.502909 0.331305 0.019 Uiso 1 1 calc R U . . .
C3A C 0.2502(1) 0.5916(3) 0.41331(10) 0.0185(5) Uani 1 1 d . . . . .
H3A H 0.221443 0.565558 0.436498 0.022 Uiso 1 1 calc R U . . .
C4A C 0.29694(9) 0.6672(3) 0.44228(9) 0.0183(5) Uani 1 1 d . . . . .
H4A H 0.300115 0.694019 0.484967 0.022 Uiso 1 1 calc R U . . .
C5A C 0.33880(9) 0.7032(3) 0.40863(9) 0.0161(5) Uani 1 1 d . . . . .
H5A H 0.370986 0.754886 0.428284 0.019 Uiso 1 1 calc R U . . .
C6A C 0.33423(9) 0.6643(2) 0.34571(9) 0.0127(4) Uani 1 1 d . . . . .
C7A C 0.38270(9) 0.6997(3) 0.31490(9) 0.0140(5) Uani 1 1 d . . . . .
C8A C 0.39826(9) 0.5780(3) 0.26726(9) 0.0124(4) Uani 1 1 d . . . . .
C9A C 0.45221(9) 0.5399(3) 0.26793(9) 0.0159(5) Uani 1 1 d . . . . .
H9A H 0.478559 0.595210 0.296407 0.019 Uiso 1 1 calc R U . . .
C10A C 0.46836(9) 0.4216(3) 0.22744(10) 0.0186(5) Uani 1 1 d . . . . .
H10A H 0.505641 0.394851 0.227595 0.022 Uiso 1 1 calc R U . . .
C11A C 0.42923(9) 0.3433(3) 0.18682(9) 0.0173(5) Uani 1 1 d . . . . .
H11A H 0.439142 0.261486 0.158345 0.021 Uiso 1 1 calc R U . . .
C12A C 0.37567(9) 0.3847(3) 0.18791(9) 0.0151(5) Uani 1 1 d . . . . .
H12A H 0.348793 0.329922 0.159925 0.018 Uiso 1 1 calc R U . . .
C13A C 0.18847(9) 0.5644(3) 0.13069(9) 0.0150(5) Uani 1 1 d . . . . .
C14A C 0.09089(9) 0.6136(3) 0.10518(10) 0.0190(5) Uani 1 1 d . . . . .
H14A H 0.091948 0.625942 0.150395 0.023 Uiso 1 1 calc R U . . .
H14B H 0.065436 0.520669 0.091269 0.023 Uiso 1 1 calc R U . . .
C15A C 0.07182(10) 0.7770(3) 0.07359(10) 0.0243(5) Uani 1 1 d . . . . .
H15A H 0.095402 0.871388 0.090631 0.029 Uiso 1 1 calc R U . . .
H15B H 0.034355 0.801689 0.081790 0.029 Uiso 1 1 calc R U . . .
C16A C 0.07317(10) 0.7653(3) 0.00414(10) 0.0302(6) Uani 1 1 d . . . . .
H16A H 0.046790 0.678900 -0.013688 0.036 Uiso 1 1 calc R U . . .
H16B H 0.062674 0.875867 -0.015302 0.036 Uiso 1 1 calc R U . . .
C17A C 0.12951(10) 0.7175(3) -0.00924(10) 0.0241(5) Uani 1 1 d . . . . .
H17A H 0.155147 0.810012 0.004635 0.029 Uiso 1 1 calc R U . . .
H17B H 0.129317 0.703212 -0.054269 0.029 Uiso 1 1 calc R U . . .
C18A C 0.14837(10) 0.5542(3) 0.02338(9) 0.0207(5) Uani 1 1 d . . . . .
H18A H 0.125012 0.458905 0.006706 0.025 Uiso 1 1 calc R U . . .
H18B H 0.186109 0.529009 0.016330 0.025 Uiso 1 1 calc R U . . .
Au1B Au 0.22166(2) 0.05128(2) 0.27554(2) 0.01153(3) Uani 1 1 d . . . . .
S1B S 0.31121(2) 0.12511(7) 0.29006(2) 0.01631(12) Uani 1 1 d . . . . .
S2B S 0.24255(2) 0.08252(7) 0.38416(2) 0.01797(12) Uani 1 1 d . . . . .
O1B O 0.08064(6) 0.24926(19) 0.15916(7) 0.0224(4) Uani 1 1 d . . . . .
N1B N 0.14273(7) -0.0300(2) 0.27098(7) 0.0129(4) Uani 1 1 d . . . . .
N2B N 0.34547(8) 0.1891(2) 0.40965(8) 0.0194(4) Uani 1 1 d . . . . .
C1B C 0.21427(9) 0.0631(2) 0.18158(9) 0.0141(5) Uani 1 1 d . . . . .
C2B C 0.25765(9) 0.0311(3) 0.14939(9) 0.0165(5) Uani 1 1 d . . . . .
H2B H 0.290909 -0.009703 0.170514 0.020 Uiso 1 1 calc R U . . .
C3B C 0.25249(10) 0.0587(3) 0.0860(1) 0.0201(5) Uani 1 1 d . . . . .
H3B H 0.281970 0.033772 0.063777 0.024 Uiso 1 1 calc R U . . .
C4B C 0.20464(10) 0.1223(3) 0.05517(10) 0.0208(5) Uani 1 1 d . . . . .
H4B H 0.201705 0.144244 0.012132 0.025 Uiso 1 1 calc R U . . .
C5B C 0.16143(10) 0.1538(3) 0.08685(9) 0.0178(5) Uani 1 1 d . . . . .
H5B H 0.128505 0.196622 0.065605 0.021 Uiso 1 1 calc R U . . .
C6B C 0.16570(9) 0.1229(3) 0.15020(9) 0.0137(5) Uani 1 1 d . . . . .
C7B C 0.11529(9) 0.1487(3) 0.17916(9) 0.0159(5) Uani 1 1 d . . . . .
C8B C 0.10289(9) 0.0284(3) 0.22881(9) 0.0138(5) Uani 1 1 d . . . . .
C9B C 0.05023(9) -0.0271(3) 0.22781(10) 0.0174(5) Uani 1 1 d . . . . .
H9B H 0.022590 0.015579 0.197722 0.021 Uiso 1 1 calc R U . . .
C10B C 0.03767(10) -0.1449(3) 0.27054(10) 0.0217(5) Uani 1 1 d . . . . .
H10B H 0.001477 -0.183596 0.270516 0.026 Uiso 1 1 calc R U . . .
C11B C 0.07896(10) -0.2050(3) 0.31335(10) 0.0205(5) Uani 1 1 d . . . . .
H11B H 0.071670 -0.287697 0.342835 0.025 Uiso 1 1 calc R U . . .
C12B C 0.13056(9) -0.1441(3) 0.31283(9) 0.0159(5) Uani 1 1 d . . . . .
H12B H 0.158625 -0.183821 0.343012 0.019 Uiso 1 1 calc R U . . .
C13B C 0.30629(9) 0.1384(3) 0.36861(9) 0.0170(5) Uani 1 1 d . . . . .
C14B C 0.39983(9) 0.2365(3) 0.39513(10) 0.0238(5) Uani 1 1 d . . . . .
H14C H 0.405807 0.359410 0.402366 0.029 Uiso 1 1 calc R U . . .
H14D H 0.402406 0.212918 0.351104 0.029 Uiso 1 1 calc R U . . .
C15B C 0.44284(10) 0.1366(3) 0.43518(10) 0.0245(5) Uani 1 1 d . . . . .
H15C H 0.479198 0.176458 0.427703 0.029 Uiso 1 1 calc R U . . .
H15D H 0.439749 0.015040 0.423830 0.029 Uiso 1 1 calc R U . . .
C16B C 0.43697(10) 0.1567(3) 0.50322(10) 0.0285(6) Uani 1 1 d . . . . .
H16C H 0.464092 0.084704 0.528176 0.034 Uiso 1 1 calc R U . . .
H16D H 0.443861 0.276228 0.515774 0.034 Uiso 1 1 calc R U . . .
C17B C 0.38058(10) 0.1060(3) 0.5151(1) 0.0238(6) Uani 1 1 d . . . . .
H17C H 0.376760 0.124205 0.559164 0.029 Uiso 1 1 calc R U . . .
H17D H 0.374794 -0.016035 0.505799 0.029 Uiso 1 1 calc R U . . .
C18B C 0.33844(9) 0.2097(3) 0.47537(9) 0.0223(5) Uani 1 1 d . . . . .
H18C H 0.301676 0.171805 0.482087 0.027 Uiso 1 1 calc R U . . .
H18D H 0.342237 0.330864 0.487035 0.027 Uiso 1 1 calc R U . . .
P1 P 0.08618(2) 0.29822(7) 0.38791(2) 0.01632(12) Uani 1 1 d . . . . .
F1 F 0.07041(6) 0.26788(17) 0.45548(5) 0.0285(3) Uani 1 1 d . . . . .
F2 F 0.10225(7) 0.33026(18) 0.32066(6) 0.0378(4) Uani 1 1 d . . . . .
F3 F 0.03797(6) 0.17853(16) 0.35958(6) 0.0307(3) Uani 1 1 d . . . . .
F4 F 0.13412(6) 0.42021(18) 0.41566(7) 0.0359(4) Uani 1 1 d . . . . .
F5 F 0.04589(6) 0.45786(15) 0.38072(6) 0.0241(3) Uani 1 1 d . . . . .
F6 F 0.12598(6) 0.13847(17) 0.39618(6) 0.0316(3) Uani 1 1 d . . . . .
P2 P 0.58877(3) 0.37147(8) 0.38918(3) 0.01991(13) Uani 1 1 d . . . . .
F7 F 0.58586(6) 0.33267(19) 0.45980(6) 0.0383(4) Uani 1 1 d . . . . .
F8 F 0.59160(7) 0.4134(2) 0.31825(6) 0.0443(4) Uani 1 1 d . . . . .
F9 F 0.55731(7) 0.20139(18) 0.37034(7) 0.0414(4) Uani 1 1 d . . . . .
F10 F 0.62065(6) 0.54560(16) 0.40734(7) 0.0337(4) Uani 1 1 d . . . . .
F11 F 0.53288(6) 0.47236(17) 0.38601(6) 0.0317(4) Uani 1 1 d . . . . .
F12 F 0.64504(6) 0.27452(18) 0.39273(7) 0.0430(4) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1A C1A 2.0423(19) . ?
Au1A N1A 2.0620(18) . ?
Au1A S1A 2.2835(7) . ?
Au1A S2A 2.3766(7) . ?
S1A C13A 1.740(2) . ?
S2A C13A 1.717(2) . ?
O1A C7A 1.212(2) . ?
N1A C12A 1.342(3) . ?
N1A C8A 1.352(2) . ?
N2A C13A 1.302(3) . ?
N2A C18A 1.471(3) . ?
N2A C14A 1.476(3) . ?
C1A C2A 1.387(3) . ?
C1A C6A 1.398(3) . ?
C2A C3A 1.391(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.385(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.378(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.399(3) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.480(3) . ?
C7A C8A 1.503(3) . ?
C8A C9A 1.373(3) . ?
C9A C10A 1.380(3) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.377(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.374(3) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C14A C15A 1.509(3) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.525(3) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.514(3) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.516(3) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
Au1B C1B 2.040(2) . ?
Au1B N1B 2.0542(18) . ?
Au1B S1B 2.2836(7) . ?
Au1B S2B 2.3772(7) . ?
S1B C13B 1.740(2) . ?
S2B C13B 1.720(2) . ?
O1B C7B 1.210(2) . ?
N1B C12B 1.345(3) . ?
N1B C8B 1.345(3) . ?
N2B C13B 1.300(3) . ?
N2B C14B 1.475(3) . ?
N2B C18B 1.478(3) . ?
C1B C2B 1.384(3) . ?
C1B C6B 1.393(3) . ?
C2B C3B 1.392(3) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.384(3) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.373(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.396(3) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.488(3) . ?
C7B C8B 1.503(3) . ?
C8B C9B 1.378(3) . ?
C9B C10B 1.380(3) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.381(3) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.371(3) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C14B C15B 1.513(3) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.521(3) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.511(3) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.512(3) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
P1 F3 1.5874(14) . ?
P1 F4 1.5899(14) . ?
P1 F2 1.5915(14) . ?
P1 F1 1.5934(13) . ?
P1 F6 1.5972(14) . ?
P1 F5 1.6032(14) . ?
P2 F9 1.5797(15) . ?
P2 F7 1.5841(14) . ?
P2 F12 1.5871(16) . ?
P2 F11 1.5946(15) . ?
P2 F8 1.5953(15) . ?
P2 F10 1.6089(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A Au1A N1A 90.69(8) . . ?
C1A Au1A S1A 95.00(7) . . ?
N1A Au1A S1A 173.53(5) . . ?
C1A Au1A S2A 169.80(6) . . ?
N1A Au1A S2A 99.06(5) . . ?
S1A Au1A S2A 75.43(3) . . ?
C13A S1A Au1A 87.93(8) . . ?
C13A S2A Au1A 85.51(8) . . ?
C12A N1A C8A 119.10(19) . . ?
C12A N1A Au1A 117.92(14) . . ?
C8A N1A Au1A 122.98(14) . . ?
C13A N2A C18A 122.3(2) . . ?
C13A N2A C14A 123.59(18) . . ?
C18A N2A C14A 114.01(17) . . ?
C2A C1A C6A 119.27(18) . . ?
C2A C1A Au1A 121.19(15) . . ?
C6A C1A Au1A 119.36(16) . . ?
C1A C2A C3A 120.1(2) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C3A C2A 120.8(2) . . ?
C4A C3A H3A 119.6 . . ?
C2A C3A H3A 119.6 . . ?
C5A C4A C3A 119.4(2) . . ?
C5A C4A H4A 120.3 . . ?
C3A C4A H4A 120.3 . . ?
C4A C5A C6A 120.5(2) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
C1A C6A C5A 119.9(2) . . ?
C1A C6A C7A 124.08(18) . . ?
C5A C6A C7A 115.91(19) . . ?
O1A C7A C6A 122.05(19) . . ?
O1A C7A C8A 117.8(2) . . ?
C6A C7A C8A 119.43(18) . . ?
N1A C8A C9A 120.75(19) . . ?
N1A C8A C7A 121.09(19) . . ?
C9A C8A C7A 118.03(18) . . ?
C8A C9A C10A 120.3(2) . . ?
C8A C9A H9A 119.8 . . ?
C10A C9A H9A 119.8 . . ?
C11A C10A C9A 118.5(2) . . ?
C11A C10A H10A 120.8 . . ?
C9A C10A H10A 120.8 . . ?
C12A C11A C10A 119.3(2) . . ?
C12A C11A H11A 120.4 . . ?
C10A C11A H11A 120.4 . . ?
N1A C12A C11A 122.1(2) . . ?
N1A C12A H12A 119.0 . . ?
C11A C12A H12A 119.0 . . ?
N2A C13A S2A 125.54(17) . . ?
N2A C13A S1A 123.32(18) . . ?
S2A C13A S1A 111.14(12) . . ?
N2A C14A C15A 109.10(18) . . ?
N2A C14A H14A 109.9 . . ?
C15A C14A H14A 109.9 . . ?
N2A C14A H14B 109.9 . . ?
C15A C14A H14B 109.9 . . ?
H14A C14A H14B 108.3 . . ?
C14A C15A C16A 111.0(2) . . ?
C14A C15A H15A 109.4 . . ?
C16A C15A H15A 109.4 . . ?
C14A C15A H15B 109.4 . . ?
C16A C15A H15B 109.4 . . ?
H15A C15A H15B 108.0 . . ?
C17A C16A C15A 110.21(19) . . ?
C17A C16A H16A 109.6 . . ?
C15A C16A H16A 109.6 . . ?
C17A C16A H16B 109.6 . . ?
C15A C16A H16B 109.6 . . ?
H16A C16A H16B 108.1 . . ?
C16A C17A C18A 111.0(2) . . ?
C16A C17A H17A 109.4 . . ?
C18A C17A H17A 109.4 . . ?
C16A C17A H17B 109.4 . . ?
C18A C17A H17B 109.4 . . ?
H17A C17A H17B 108.0 . . ?
N2A C18A C17A 109.23(18) . . ?
N2A C18A H18A 109.8 . . ?
C17A C18A H18A 109.8 . . ?
N2A C18A H18B 109.8 . . ?
C17A C18A H18B 109.8 . . ?
H18A C18A H18B 108.3 . . ?
C1B Au1B N1B 90.15(8) . . ?
C1B Au1B S1B 95.12(7) . . ?
N1B Au1B S1B 173.89(5) . . ?
C1B Au1B S2B 168.65(6) . . ?
N1B Au1B S2B 99.58(5) . . ?
S1B Au1B S2B 75.52(3) . . ?
C13B S1B Au1B 87.85(8) . . ?
C13B S2B Au1B 85.33(8) . . ?
C12B N1B C8B 119.01(19) . . ?
C12B N1B Au1B 118.16(14) . . ?
C8B N1B Au1B 122.82(14) . . ?
C13B N2B C14B 123.76(19) . . ?
C13B N2B C18B 122.22(19) . . ?
C14B N2B C18B 113.98(17) . . ?
C2B C1B C6B 119.62(19) . . ?
C2B C1B Au1B 121.83(16) . . ?
C6B C1B Au1B 118.18(16) . . ?
C1B C2B C3B 119.9(2) . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C4B C3B C2B 120.4(2) . . ?
C4B C3B H3B 119.8 . . ?
C2B C3B H3B 119.8 . . ?
C5B C4B C3B 119.9(2) . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B C6B 120.2(2) . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B H5B 119.9 . . ?
C1B C6B C5B 119.9(2) . . ?
C1B C6B C7B 124.13(18) . . ?
C5B C6B C7B 115.87(19) . . ?
O1B C7B C6B 122.35(19) . . ?
O1B C7B C8B 118.2(2) . . ?
C6B C7B C8B 118.85(18) . . ?
N1B C8B C9B 121.17(19) . . ?
N1B C8B C7B 120.6(2) . . ?
C9B C8B C7B 118.09(19) . . ?
C8B C9B C10B 119.9(2) . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C9B C10B C11B 118.4(2) . . ?
C9B C10B H10B 120.8 . . ?
C11B C10B H10B 120.8 . . ?
C12B C11B C10B 119.3(2) . . ?
C12B C11B H11B 120.4 . . ?
C10B C11B H11B 120.4 . . ?
N1B C12B C11B 122.1(2) . . ?
N1B C12B H12B 118.9 . . ?
C11B C12B H12B 118.9 . . ?
N2B C13B S2B 124.78(17) . . ?
N2B C13B S1B 123.95(18) . . ?
S2B C13B S1B 111.24(12) . . ?
N2B C14B C15B 110.06(19) . . ?
N2B C14B H14C 109.6 . . ?
C15B C14B H14C 109.6 . . ?
N2B C14B H14D 109.6 . . ?
C15B C14B H14D 109.6 . . ?
H14C C14B H14D 108.2 . . ?
C14B C15B C16B 111.3(2) . . ?
C14B C15B H15C 109.4 . . ?
C16B C15B H15C 109.4 . . ?
C14B C15B H15D 109.4 . . ?
C16B C15B H15D 109.4 . . ?
H15C C15B H15D 108.0 . . ?
C17B C16B C15B 110.32(19) . . ?
C17B C16B H16C 109.6 . . ?
C15B C16B H16C 109.6 . . ?
C17B C16B H16D 109.6 . . ?
C15B C16B H16D 109.6 . . ?
H16C C16B H16D 108.1 . . ?
C16B C17B C18B 110.4(2) . . ?
C16B C17B H17C 109.6 . . ?
C18B C17B H17C 109.6 . . ?
C16B C17B H17D 109.6 . . ?
C18B C17B H17D 109.6 . . ?
H17C C17B H17D 108.1 . . ?
N2B C18B C17B 109.86(19) . . ?
N2B C18B H18C 109.7 . . ?
C17B C18B H18C 109.7 . . ?
N2B C18B H18D 109.7 . . ?
C17B C18B H18D 109.7 . . ?
H18C C18B H18D 108.2 . . ?
F3 P1 F4 179.19(9) . . ?
F3 P1 F2 90.00(8) . . ?
F4 P1 F2 89.55(9) . . ?
F3 P1 F1 90.55(8) . . ?
F4 P1 F1 89.90(8) . . ?
F2 P1 F1 179.41(9) . . ?
F3 P1 F6 90.09(8) . . ?
F4 P1 F6 90.58(8) . . ?
F2 P1 F6 90.27(8) . . ?
F1 P1 F6 89.93(7) . . ?
F3 P1 F5 89.84(8) . . ?
F4 P1 F5 89.50(8) . . ?
F2 P1 F5 90.70(8) . . ?
F1 P1 F5 89.10(7) . . ?
F6 P1 F5 179.03(8) . . ?
F9 P2 F7 90.43(9) . . ?
F9 P2 F12 90.47(9) . . ?
F7 P2 F12 90.51(9) . . ?
F9 P2 F11 90.70(9) . . ?
F7 P2 F11 89.47(8) . . ?
F12 P2 F11 178.83(9) . . ?
F9 P2 F8 90.24(8) . . ?
F7 P2 F8 179.18(9) . . ?
F12 P2 F8 89.96(10) . . ?
F11 P2 F8 90.05(9) . . ?
F9 P2 F10 179.17(9) . . ?
F7 P2 F10 90.38(8) . . ?
F12 P2 F10 89.73(9) . . ?
F11 P2 F10 89.10(8) . . ?
F8 P2 F10 88.95(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A C1A C2A C3A -0.3(3) . . . . ?
Au1A C1A C2A C3A -175.47(15) . . . . ?
C1A C2A C3A C4A 0.8(3) . . . . ?
C2A C3A C4A C5A -0.7(3) . . . . ?
C3A C4A C5A C6A 0.1(3) . . . . ?
C2A C1A C6A C5A -0.2(3) . . . . ?
Au1A C1A C6A C5A 175.01(15) . . . . ?
C2A C1A C6A C7A 176.62(19) . . . . ?
Au1A C1A C6A C7A -8.1(3) . . . . ?
C4A C5A C6A C1A 0.3(3) . . . . ?
C4A C5A C6A C7A -176.77(19) . . . . ?
C1A C6A C7A O1A 153.9(2) . . . . ?
C5A C6A C7A O1A -29.2(3) . . . . ?
C1A C6A C7A C8A -35.8(3) . . . . ?
C5A C6A C7A C8A 141.20(19) . . . . ?
C12A N1A C8A C9A -0.2(3) . . . . ?
Au1A N1A C8A C9A -179.85(15) . . . . ?
C12A N1A C8A C7A -176.07(18) . . . . ?
Au1A N1A C8A C7A 4.2(3) . . . . ?
O1A C7A C8A N1A -151.51(19) . . . . ?
C6A C7A C8A N1A 37.7(3) . . . . ?
O1A C7A C8A C9A 32.5(3) . . . . ?
C6A C7A C8A C9A -138.3(2) . . . . ?
N1A C8A C9A C10A 0.3(3) . . . . ?
C7A C8A C9A C10A 176.34(19) . . . . ?
C8A C9A C10A C11A -0.1(3) . . . . ?
C9A C10A C11A C12A -0.1(3) . . . . ?
C8A N1A C12A C11A -0.1(3) . . . . ?
Au1A N1A C12A C11A 179.57(16) . . . . ?
C10A C11A C12A N1A 0.3(3) . . . . ?
C18A N2A C13A S2A 0.2(3) . . . . ?
C14A N2A C13A S2A -175.17(16) . . . . ?
C18A N2A C13A S1A 179.37(15) . . . . ?
C14A N2A C13A S1A 4.0(3) . . . . ?
Au1A S2A C13A N2A 179.61(19) . . . . ?
Au1A S2A C13A S1A 0.31(10) . . . . ?
Au1A S1A C13A N2A -179.64(18) . . . . ?
Au1A S1A C13A S2A -0.33(10) . . . . ?
C13A N2A C14A C15A 117.0(2) . . . . ?
C18A N2A C14A C15A -58.7(2) . . . . ?
N2A C14A C15A C16A 56.0(2) . . . . ?
C14A C15A C16A C17A -55.8(3) . . . . ?
C15A C16A C17A C18A 55.6(3) . . . . ?
C13A N2A C18A C17A -117.3(2) . . . . ?
C14A N2A C18A C17A 58.5(2) . . . . ?
C16A C17A C18A N2A -55.8(3) . . . . ?
C6B C1B C2B C3B 0.0(3) . . . . ?
Au1B C1B C2B C3B -172.91(15) . . . . ?
C1B C2B C3B C4B 1.7(3) . . . . ?
C2B C3B C4B C5B -1.9(3) . . . . ?
C3B C4B C5B C6B 0.5(3) . . . . ?
C2B C1B C6B C5B -1.4(3) . . . . ?
Au1B C1B C6B C5B 171.73(15) . . . . ?
C2B C1B C6B C7B 175.01(19) . . . . ?
Au1B C1B C6B C7B -11.8(3) . . . . ?
C4B C5B C6B C1B 1.2(3) . . . . ?
C4B C5B C6B C7B -175.51(19) . . . . ?
C1B C6B C7B O1B 154.6(2) . . . . ?
C5B C6B C7B O1B -28.8(3) . . . . ?
C1B C6B C7B C8B -34.8(3) . . . . ?
C5B C6B C7B C8B 141.74(19) . . . . ?
C12B N1B C8B C9B -0.2(3) . . . . ?
Au1B N1B C8B C9B -178.94(15) . . . . ?
C12B N1B C8B C7B -176.66(18) . . . . ?
Au1B N1B C8B C7B 4.6(3) . . . . ?
O1B C7B C8B N1B -150.3(2) . . . . ?
C6B C7B C8B N1B 38.8(3) . . . . ?
O1B C7B C8B C9B 33.2(3) . . . . ?
C6B C7B C8B C9B -137.8(2) . . . . ?
N1B C8B C9B C10B -0.1(3) . . . . ?
C7B C8B C9B C10B 176.5(2) . . . . ?
C8B C9B C10B C11B -0.4(3) . . . . ?
C9B C10B C11B C12B 1.2(3) . . . . ?
C8B N1B C12B C11B 1.0(3) . . . . ?
Au1B N1B C12B C11B 179.84(16) . . . . ?
C10B C11B C12B N1B -1.5(3) . . . . ?
C14B N2B C13B S2B -179.96(17) . . . . ?
C18B N2B C13B S2B -2.1(3) . . . . ?
C14B N2B C13B S1B -2.2(3) . . . . ?
C18B N2B C13B S1B 175.74(16) . . . . ?
Au1B S2B C13B N2B 175.7(2) . . . . ?
Au1B S2B C13B S1B -2.35(10) . . . . ?
Au1B S1B C13B N2B -175.62(19) . . . . ?
Au1B S1B C13B S2B 2.44(11) . . . . ?
C13B N2B C14B C15B -126.1(2) . . . . ?
C18B N2B C14B C15B 55.8(3) . . . . ?
N2B C14B C15B C16B -54.1(3) . . . . ?
C14B C15B C16B C17B 55.8(3) . . . . ?
C15B C16B C17B C18B -56.9(3) . . . . ?
C13B N2B C18B C17B 124.6(2) . . . . ?
C14B N2B C18B C17B -57.3(3) . . . . ?
C16B C17B C18B N2B 56.7(2) . . . . ?

_refine_diff_density_max         0.604
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.074

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_m19336
_database_code_depnum_ccdc_archive 'CCDC 1986842'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2017). 
# CIFFIX: https://xray.uky.edu/Resources/scripts/ciffix 
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT934_m19336              
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check 
RESPONSE: For reflection (-1,-2,3), there is no obvious reason for the poor 
fit.  The other one (4,7,11) might feasibly have been clipped by the edge of 
the detector.  Prefer to leave these in the dataset rather than cherrypick. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C24 H25 Au N3 O S2), 2(F6 P), C4 H10 O'
_chemical_formula_sum            'C26 H30 Au F6 N3 O1.50 P S2'
_chemical_formula_weight         814.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7833(2)
_cell_length_b                   10.9241(2)
_cell_length_c                   13.6127(3)
_cell_angle_alpha                104.794(1)
_cell_angle_beta                 90.616(1)
_cell_angle_gamma                93.105(1)
_cell_volume                     1404.09(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9475
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.49

_exptl_crystal_description       'cut block'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_F_000             798
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    5.514
_shelx_estimated_absorpt_T_min   0.582
_shelx_estimated_absorpt_T_max   0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;

_exptl_special_details           
; 
The crystal was mounted using polyisobutene oil on the tip of a fine glass 
fibre, which was fastened in a copper mounting pin with electrical solder. 
It was placed directly into the cold gas stream of a liquid-nitrogen based 
cryostat (Hope, 1994; Parkin & Hope, 1998). 
 
Diffraction data were collected with the crystal at 90K, which is standard 
practice in this laboratory for the majority of flash-cooled crystals. 
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            43581
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.566
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999

_reflns_number_total             6459
_reflns_number_gt                6249
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
; 
Reflections were merged by SHELXL according to the crystal 
class for the calculation of statistics and refinement. 
 
_reflns_Friedel_fraction is defined as the number of unique 
Friedel pairs measured divided by the number that would be 
possible theoretically, ignoring centric projections and 
systematic absences. 
;

_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'

_refine_special_details          
; 
Refinement progress was checked using Platon (Spek, 2009) and by 
an R-tensor (Parkin, 2000). The final model was further checked 
with the IUCr utility checkCIF. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0124P)²+1.3202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00045(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6459
_refine_ls_number_parameters     392
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0147
_refine_ls_wR_factor_ref         0.0349
_refine_ls_wR_factor_gt          0.0344
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.60989(2) 0.33912(2) 0.52833(2) 0.01559(3) Uani 1 1 d . . . . .
S1 S 0.68044(5) 0.53509(5) 0.64507(4) 0.02277(11) Uani 1 1 d . . . . .
S2 S 0.42247(5) 0.39315(5) 0.62711(4) 0.02114(10) Uani 1 1 d . . . . .
O1 O 0.07413(18) 1.24969(15) 1.09006(13) 0.0329(4) Uani 1 1 d . . . . .
N1 N 0.78663(17) 0.30608(16) 0.44584(12) 0.0181(3) Uani 1 1 d . . . . .
N2 N 0.47114(17) 0.61517(17) 0.76651(13) 0.0207(3) Uani 1 1 d . . . . .
N3 N 0.35777(18) 0.82342(17) 0.90344(13) 0.0216(4) Uani 1 1 d . . . . .
C1 C 0.5210(2) 0.17270(18) 0.44061(15) 0.0188(4) Uani 1 1 d . . . . .
C2 C 0.3834(2) 0.1618(2) 0.41247(17) 0.0240(4) Uani 1 1 d . . . . .
H2 H 0.328316 0.232268 0.434058 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3263(2) 0.0476(2) 0.35268(18) 0.0291(5) Uani 1 1 d . . . . .
H3 H 0.232306 0.039974 0.332575 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4065(2) -0.0546(2) 0.32256(19) 0.0316(5) Uani 1 1 d . . . . .
H4 H 0.367495 -0.132879 0.281729 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5441(2) -0.0439(2) 0.35162(18) 0.0276(5) Uani 1 1 d . . . . .
H5 H 0.598576 -0.114946 0.330742 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6026(2) 0.07011(19) 0.41102(16) 0.0208(4) Uani 1 1 d . . . . .
C7 C 0.7512(2) 0.08188(19) 0.44517(17) 0.0228(4) Uani 1 1 d . . . . .
H7A H 0.756407 0.096754 0.520000 0.027 Uiso 1 1 calc R U . . .
H7AB H 0.793496 0.000934 0.414984 0.027 Uiso 1 1 calc R U . . .
C8 C 0.8311(2) 0.18734(18) 0.41568(15) 0.0182(4) Uani 1 1 d . . . . .
C9 C 0.9486(2) 0.16635(19) 0.35919(16) 0.0211(4) Uani 1 1 d . . . . .
H9 H 0.980378 0.083266 0.338037 0.025 Uiso 1 1 calc R U . . .
C10 C 1.0194(2) 0.2662(2) 0.33367(16) 0.0209(4) Uani 1 1 d . . . . .
H10 H 1.099707 0.251918 0.294719 0.025 Uiso 1 1 calc R U . . .
C11 C 0.9728(2) 0.38736(19) 0.36518(15) 0.0197(4) Uani 1 1 d . . . . .
H11 H 1.020077 0.456993 0.347978 0.024 Uiso 1 1 calc R U . . .
C12 C 0.8563(2) 0.40447(18) 0.42201(15) 0.0183(4) Uani 1 1 d . . . . .
H12 H 0.824302 0.487270 0.444969 0.022 Uiso 1 1 calc R U . . .
C13 C 0.5176(2) 0.52935(19) 0.69109(15) 0.0185(4) Uani 1 1 d . . . . .
C14 C 0.5588(2) 0.7245(2) 0.82453(19) 0.0359(6) Uani 1 1 d . . . . .
H14A H 0.640009 0.736571 0.784485 0.043 Uiso 1 1 calc R U . . .
H14B H 0.591151 0.707577 0.888703 0.043 Uiso 1 1 calc R U . . .
C15 C 0.4803(2) 0.8438(2) 0.84821(18) 0.0309(5) Uani 1 1 d . . . . .
H15A H 0.538618 0.915568 0.889882 0.037 Uiso 1 1 calc R U . . .
H15B H 0.454140 0.864864 0.784280 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2676(2) 0.7253(2) 0.83647(16) 0.0228(4) Uani 1 1 d . . . . .
H16A H 0.246484 0.750978 0.773547 0.027 Uiso 1 1 calc R U . . .
H16B H 0.180496 0.715547 0.870738 0.027 Uiso 1 1 calc R U . . .
C17 C 0.3355(2) 0.6000(2) 0.80973(17) 0.0232(4) Uani 1 1 d . . . . .
H17A H 0.346038 0.568995 0.871513 0.028 Uiso 1 1 calc R U . . .
H17B H 0.277058 0.536332 0.759813 0.028 Uiso 1 1 calc R U . . .
C18 C 0.2871(2) 0.9362(2) 0.94758(15) 0.0210(4) Uani 1 1 d . . . . .
C19 C 0.2920(2) 1.0415(2) 0.90872(17) 0.0285(5) Uani 1 1 d . . . . .
H19 H 0.344148 1.040897 0.850154 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2220(2) 1.1483(2) 0.95375(18) 0.0297(5) Uani 1 1 d . . . . .
H20 H 0.226605 1.220180 0.926403 0.036 Uiso 1 1 calc R U . . .
C21 C 0.1456(2) 1.1488(2) 1.03867(17) 0.0248(4) Uani 1 1 d . . . . .
C22 C 0.1382(2) 1.0429(2) 1.07788(16) 0.0247(4) Uani 1 1 d . . . . .
H22 H 0.084681 1.042974 1.135682 0.030 Uiso 1 1 calc R U . . .
C23 C 0.2089(2) 0.9377(2) 1.03281(15) 0.0222(4) Uani 1 1 d . . . . .
H23 H 0.204033 0.865815 1.060127 0.027 Uiso 1 1 calc R U . . .
C24 C 0.0716(3) 1.3558(2) 1.0469(3) 0.0485(7) Uani 1 1 d . . . . .
H24A H 0.165456 1.389421 1.041977 0.073 Uiso 1 1 calc R U . . .
H24B H 0.019199 1.421828 1.090264 0.073 Uiso 1 1 calc R U . . .
H24C H 0.028366 1.328908 0.978971 0.073 Uiso 1 1 calc R U . . .
P1 P 0.97975(6) 0.74556(5) 0.30059(5) 0.02648(12) Uani 1 1 d . . . . .
F1 F 0.9479(2) 0.61508(16) 0.21838(14) 0.0618(5) Uani 1 1 d . . . . .
F2 F 1.01039(16) 0.87566(14) 0.38564(13) 0.0440(4) Uani 1 1 d . . . . .
F3 F 0.83386(15) 0.79168(15) 0.27699(12) 0.0417(4) Uani 1 1 d . . . . .
F4 F 1.12608(16) 0.70088(16) 0.32575(13) 0.0489(4) Uani 1 1 d . . . . .
F5 F 1.04536(17) 0.80771(19) 0.21725(14) 0.0554(5) Uani 1 1 d . . . . .
F6 F 0.91494(18) 0.68457(16) 0.38584(14) 0.0503(4) Uani 1 1 d . . . . .
C2S C 0.6783(7) 0.3670(5) 0.8845(4) 0.0399(13) Uani 0.5 1 d D U P A -1
H2SA H 0.688195 0.279239 0.845692 0.060 Uiso 0.5 1 calc R U P A -1
H2SB H 0.744129 0.388853 0.941894 0.060 Uiso 0.5 1 calc R U P A -1
H2SC H 0.695694 0.424095 0.840347 0.060 Uiso 0.5 1 calc R U P A -1
C1S C 0.5348(7) 0.3807(5) 0.9237(4) 0.0399(13) Uani 0.5 1 d D U P A -1
H1SA H 0.467932 0.367469 0.866305 0.048 Uiso 0.5 1 calc R U P A -1
H1SB H 0.512504 0.317036 0.962277 0.048 Uiso 0.5 1 calc R U P A -1
O1S O 0.5290(5) 0.5075(5) 0.9890(4) 0.0383(12) Uani 0.5 1 d D U P A -1
C3S C 0.4068(6) 0.5268(7) 1.0467(5) 0.0467(15) Uani 0.5 1 d D U P A -1
H3SA H 0.398343 0.465880 1.089459 0.056 Uiso 0.5 1 calc R U P A -1
H3SB H 0.325587 0.512542 1.000300 0.056 Uiso 0.5 1 calc R U P A -1
C4S C 0.4137(9) 0.6599(6) 1.1126(5) 0.0502(17) Uani 0.5 1 d D U P A -1
H4SA H 0.407989 0.719374 1.069889 0.075 Uiso 0.5 1 calc R U P A -1
H4SB H 0.500456 0.676941 1.151705 0.075 Uiso 0.5 1 calc R U P A -1
H4SC H 0.337233 0.670377 1.159389 0.075 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.0458(19) . ?
Au1 N1 2.0697(17) . ?
Au1 S2 2.2985(5) . ?
Au1 S1 2.3799(5) . ?
S1 C13 1.722(2) . ?
S2 C13 1.735(2) . ?
O1 C21 1.376(3) . ?
O1 C24 1.428(3) . ?
N1 C12 1.352(3) . ?
N1 C8 1.354(2) . ?
N2 C13 1.305(3) . ?
N2 C17 1.475(3) . ?
N2 C14 1.476(3) . ?
N3 C18 1.442(3) . ?
N3 C15 1.458(3) . ?
N3 C16 1.462(3) . ?
C1 C2 1.386(3) . ?
C1 C6 1.389(3) . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.510(3) . ?
C7 C8 1.498(3) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C9 1.387(3) . ?
C9 C10 1.381(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.514(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.516(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.382(3) . ?
C18 C23 1.394(3) . ?
C19 C20 1.392(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(3) . ?
C22 C23 1.382(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
P1 F1 1.5845(17) . ?
P1 F5 1.5881(17) . ?
P1 F3 1.5953(15) . ?
P1 F4 1.5986(15) . ?
P1 F6 1.5991(17) . ?
P1 F2 1.5989(16) . ?
C2S C1S 1.508(7) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C1S O1S 1.447(7) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
O1S C3S 1.433(7) . ?
C3S C4S 1.499(7) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 N1 89.64(7) . . ?
C1 Au1 S2 95.41(6) . . ?
N1 Au1 S2 174.92(5) . . ?
C1 Au1 S1 170.86(6) . . ?
N1 Au1 S1 99.49(5) . . ?
S2 Au1 S1 75.471(17) . . ?
C13 S1 Au1 85.16(7) . . ?
C13 S2 Au1 87.46(7) . . ?
C21 O1 C24 116.7(2) . . ?
C12 N1 C8 120.61(17) . . ?
C12 N1 Au1 119.09(13) . . ?
C8 N1 Au1 120.30(13) . . ?
C13 N2 C17 122.50(18) . . ?
C13 N2 C14 121.92(18) . . ?
C17 N2 C14 114.93(17) . . ?
C18 N3 C15 115.01(18) . . ?
C18 N3 C16 111.98(16) . . ?
C15 N3 C16 108.56(16) . . ?
C2 C1 C6 120.87(19) . . ?
C2 C1 Au1 121.27(15) . . ?
C6 C1 Au1 117.86(15) . . ?
C1 C2 C3 119.8(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.8(2) . . ?
C1 C6 C7 120.37(18) . . ?
C5 C6 C7 120.84(19) . . ?
C8 C7 C6 112.90(17) . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7AB 109.0 . . ?
C6 C7 H7AB 109.0 . . ?
H7A C7 H7AB 107.8 . . ?
N1 C8 C9 119.65(18) . . ?
N1 C8 C7 118.54(17) . . ?
C9 C8 C7 121.81(18) . . ?
C10 C9 C8 120.03(19) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.70(19) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 118.50(19) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
N1 C12 C11 121.51(18) . . ?
N1 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
N2 C13 S1 124.54(16) . . ?
N2 C13 S2 123.55(16) . . ?
S1 C13 S2 111.89(11) . . ?
N2 C14 C15 110.52(18) . . ?
N2 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N3 C15 C14 109.2(2) . . ?
N3 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
N3 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
N3 C16 C17 110.36(17) . . ?
N3 C16 H16A 109.6 . . ?
C17 C16 H16A 109.6 . . ?
N3 C16 H16B 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N2 C17 C16 110.42(17) . . ?
N2 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
N2 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C23 118.78(19) . . ?
C19 C18 N3 123.20(19) . . ?
C23 C18 N3 118.01(19) . . ?
C18 C19 C20 121.3(2) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
O1 C21 C20 124.2(2) . . ?
O1 C21 C22 115.7(2) . . ?
C20 C21 C22 120.1(2) . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C18 120.5(2) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
O1 C24 H24A 109.5 . . ?
O1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F1 P1 F5 91.18(11) . . ?
F1 P1 F3 90.16(10) . . ?
F5 P1 F3 89.73(9) . . ?
F1 P1 F4 90.62(10) . . ?
F5 P1 F4 90.51(9) . . ?
F3 P1 F4 179.17(10) . . ?
F1 P1 F6 89.63(11) . . ?
F5 P1 F6 179.13(11) . . ?
F3 P1 F6 90.58(9) . . ?
F4 P1 F6 89.17(9) . . ?
F1 P1 F2 178.60(11) . . ?
F5 P1 F2 90.22(10) . . ?
F3 P1 F2 89.90(8) . . ?
F4 P1 F2 89.31(9) . . ?
F6 P1 F2 88.96(10) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1S C1S C2S 107.6(4) . . ?
O1S C1S H1SA 110.2 . . ?
C2S C1S H1SA 110.2 . . ?
O1S C1S H1SB 110.2 . . ?
C2S C1S H1SB 110.2 . . ?
H1SA C1S H1SB 108.5 . . ?
C3S O1S C1S 113.8(5) . . ?
O1S C3S C4S 108.9(5) . . ?
O1S C3S H3SA 109.9 . . ?
C4S C3S H3SA 109.9 . . ?
O1S C3S H3SB 109.9 . . ?
C4S C3S H3SB 109.9 . . ?
H3SA C3S H3SB 108.3 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.0(3) . . . . ?
Au1 C1 C2 C3 179.83(16) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
Au1 C1 C6 C5 179.85(16) . . . . ?
C2 C1 C6 C7 -177.89(19) . . . . ?
Au1 C1 C6 C7 1.3(3) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C4 C5 C6 C7 178.5(2) . . . . ?
C1 C6 C7 C8 -56.7(3) . . . . ?
C5 C6 C7 C8 124.8(2) . . . . ?
C12 N1 C8 C9 -0.5(3) . . . . ?
Au1 N1 C8 C9 179.07(14) . . . . ?
C12 N1 C8 C7 179.23(18) . . . . ?
Au1 N1 C8 C7 -1.2(2) . . . . ?
C6 C7 C8 N1 56.0(3) . . . . ?
C6 C7 C8 C9 -124.3(2) . . . . ?
N1 C8 C9 C10 -0.2(3) . . . . ?
C7 C8 C9 C10 -179.91(19) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C8 N1 C12 C11 1.1(3) . . . . ?
Au1 N1 C12 C11 -178.43(14) . . . . ?
C10 C11 C12 N1 -1.0(3) . . . . ?
C17 N2 C13 S1 -173.87(15) . . . . ?
C14 N2 C13 S1 -3.5(3) . . . . ?
C17 N2 C13 S2 4.5(3) . . . . ?
C14 N2 C13 S2 174.86(18) . . . . ?
Au1 S1 C13 N2 179.70(18) . . . . ?
Au1 S1 C13 S2 1.15(9) . . . . ?
Au1 S2 C13 N2 -179.75(17) . . . . ?
Au1 S2 C13 S1 -1.19(10) . . . . ?
C13 N2 C14 C15 139.7(2) . . . . ?
C17 N2 C14 C15 -49.3(3) . . . . ?
C18 N3 C15 C14 168.77(18) . . . . ?
C16 N3 C15 C14 -64.9(2) . . . . ?
N2 C14 C15 N3 56.8(3) . . . . ?
C18 N3 C16 C17 -167.88(17) . . . . ?
C15 N3 C16 C17 64.1(2) . . . . ?
C13 N2 C17 C16 -141.2(2) . . . . ?
C14 N2 C17 C16 47.8(3) . . . . ?
N3 C16 C17 N2 -54.4(2) . . . . ?
C15 N3 C18 C19 27.1(3) . . . . ?
C16 N3 C18 C19 -97.4(2) . . . . ?
C15 N3 C18 C23 -153.69(19) . . . . ?
C16 N3 C18 C23 81.8(2) . . . . ?
C23 C18 C19 C20 0.8(3) . . . . ?
N3 C18 C19 C20 179.9(2) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
C24 O1 C21 C20 5.0(3) . . . . ?
C24 O1 C21 C22 -175.4(2) . . . . ?
C19 C20 C21 O1 179.0(2) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
O1 C21 C22 C23 -178.67(19) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C21 C22 C23 C18 -0.4(3) . . . . ?
C19 C18 C23 C22 -0.4(3) . . . . ?
N3 C18 C23 C22 -179.60(19) . . . . ?
C2S C1S O1S C3S -169.0(5) . . . . ?
C1S O1S C3S C4S 178.9(5) . . . . ?

_refine_diff_density_max         0.738
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.080

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_m18275
_database_code_depnum_ccdc_archive 'CCDC 1889820'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2017). 
# CIFFIX: http://xray.uky.edu/people/parkin/programs/ciffix 
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT987_m18275              
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: This was done. It shows unequivocally that there is no point in 
doing a TWIN/BASF refinement!
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 Au N2 S2, F6 P'
_chemical_formula_sum            'C18 H20 Au F6 N2 P S2'
_chemical_formula_weight         670.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.4750(4)
_cell_length_b                   17.9946(5)
_cell_length_c                   8.0979(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2109.27(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      27.53

_exptl_crystal_description       'block cut from rod'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    7.309
_shelx_estimated_absorpt_T_min   0.559
_shelx_estimated_absorpt_T_max   0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;

_exptl_special_details           
; 
The crystal was mounted using polyisobutene oil on the tip of a fine glass 
fibre, which was fastened in a copper mounting pin with electrical solder. 
It was placed directly into the cold gas stream of a liquid-nitrogen based 
cryostat (Hope, 1994; Parkin & Hope, 1998). 
 
Diffraction data were collected with the crystal at 90K, which is standard 
practice in this laboratory for the majority of flash-cooled crystals. 
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 5.6
_diffrn_reflns_number            32932
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.034
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993

_reflns_number_total             4838
_reflns_number_gt                4541
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.988
_reflns_special_details          
; 
Reflections were merged by SHELXL according to the crystal 
class for the calculation of statistics and refinement. 
 
_reflns_Friedel_fraction is defined as the number of unique 
Friedel pairs measured divided by the number that would be 
possible theoretically, ignoring centric projections and 
systematic absences. 
;

_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'

_refine_special_details          
; 
Refinement progress was checked using Platon (Spek, 2009) and by 
an R-tensor (Parkin, 2000). The final model was further checked 
with the IUCr utility checkCIF. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.6439P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00136(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
Flack 'x' determined using 1965 quotients [(I+)-(I-)]/[(I+)+(I-)] 
[Parsons, Flack and Wagner (2013)]. 
;
_refine_ls_abs_structure_Flack   0.014(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4838
_refine_ls_number_parameters     272
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0144
_refine_ls_wR_factor_ref         0.0354
_refine_ls_wR_factor_gt          0.0345
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.49852(2) 0.55407(2) 0.61197(8) 0.01052(5) Uani 1 1 d . . . . .
S1 S 0.41423(6) 0.45087(5) 0.67292(11) 0.01319(17) Uani 1 1 d . . . . .
S2 S 0.34087(5) 0.59534(4) 0.60433(14) 0.01651(16) Uani 1 1 d . . . . .
N1 N 0.56836(19) 0.64993(15) 0.5480(3) 0.0116(6) Uani 1 1 d . . . . .
N2 N 0.2325(2) 0.47762(17) 0.6784(4) 0.0174(6) Uani 1 1 d . . . . .
C1 C 0.6223(2) 0.50072(17) 0.6354(4) 0.0119(7) Uani 1 1 d . . . . .
C2 C 0.6339(2) 0.4278(2) 0.5802(4) 0.0150(7) Uani 1 1 d . . . . .
H2 H 0.583763 0.401807 0.531239 0.018 Uiso 1 1 calc R U . . .
C3 C 0.7200(2) 0.39357(19) 0.5977(5) 0.0191(7) Uani 1 1 d . . . . .
H3 H 0.728578 0.343922 0.560880 0.023 Uiso 1 1 calc R U . . .
C4 C 0.7927(3) 0.4318(2) 0.6685(5) 0.0190(8) Uani 1 1 d . . . . .
H4 H 0.851222 0.408536 0.680029 0.023 Uiso 1 1 calc R U . . .
C5 C 0.7801(2) 0.5048(2) 0.7232(4) 0.0161(8) Uani 1 1 d . . . . .
H5 H 0.830258 0.530763 0.772173 0.019 Uiso 1 1 calc R U . . .
C6 C 0.6952(2) 0.5397(2) 0.7068(4) 0.0134(7) Uani 1 1 d . . . . .
C7 C 0.6815(2) 0.61945(19) 0.7616(4) 0.0131(7) Uani 1 1 d . . . . .
H7A H 0.635871 0.620777 0.852544 0.016 Uiso 1 1 calc R U . . .
H7B H 0.740709 0.639097 0.804650 0.016 Uiso 1 1 calc R U . . .
C8 C 0.6487(2) 0.66810(17) 0.6240(5) 0.0123(6) Uani 1 1 d . . . . .
C9 C 0.6969(2) 0.73038(19) 0.5731(4) 0.0165(7) Uani 1 1 d . . . . .
H9 H 0.752012 0.744415 0.628805 0.020 Uiso 1 1 calc R U . . .
C10 C 0.6654(2) 0.77227(19) 0.4417(4) 0.0173(8) Uani 1 1 d . . . . .
H10 H 0.699718 0.813998 0.404193 0.021 Uiso 1 1 calc R U . . .
C11 C 0.5831(3) 0.7527(2) 0.3651(4) 0.0180(8) Uani 1 1 d . . . . .
H11 H 0.559842 0.780866 0.274996 0.022 Uiso 1 1 calc R U . . .
C12 C 0.5363(3) 0.69192(19) 0.4226(4) 0.0134(7) Uani 1 1 d . . . . .
H12 H 0.479230 0.678857 0.372429 0.016 Uiso 1 1 calc R U . . .
C13 C 0.3146(2) 0.50450(19) 0.6556(4) 0.0152(7) Uani 1 1 d . . . . .
C14 C 0.2167(3) 0.3978(2) 0.7173(5) 0.0180(8) Uani 1 1 d . . . . .
H14A H 0.276008 0.374671 0.750025 0.022 Uiso 1 1 calc R U . . .
H14B H 0.194122 0.372011 0.617174 0.022 Uiso 1 1 calc R U . . .
C15 C 0.1472(2) 0.3883(2) 0.8552(4) 0.0196(8) Uani 1 1 d . . . . .
H15A H 0.174292 0.406481 0.959864 0.024 Uiso 1 1 calc R U . . .
H15B H 0.133034 0.334788 0.868797 0.024 Uiso 1 1 calc R U . . .
C16 C 0.0584(3) 0.4304(2) 0.8199(5) 0.0229(8) Uani 1 1 d . . . . .
H16A H 0.028009 0.409211 0.721008 0.027 Uiso 1 1 calc R U . . .
H16B H 0.015614 0.425115 0.914547 0.027 Uiso 1 1 calc R U . . .
C17 C 0.0791(3) 0.5121(2) 0.7910(5) 0.0222(8) Uani 1 1 d . . . . .
H17A H 0.021033 0.538617 0.763984 0.027 Uiso 1 1 calc R U . . .
H17B H 0.104716 0.534191 0.893131 0.027 Uiso 1 1 calc R U . . .
C18 C 0.1475(2) 0.5220(2) 0.6510(5) 0.0213(8) Uani 1 1 d . . . . .
H18A H 0.118271 0.506479 0.545942 0.026 Uiso 1 1 calc R U . . .
H18B H 0.164069 0.575184 0.641346 0.026 Uiso 1 1 calc R U . . .
P1 P 0.46216(7) 0.78370(5) -0.10419(12) 0.01733(19) Uani 1 1 d . . . . .
F1 F 0.41772(16) 0.86541(12) -0.0962(3) 0.0307(6) Uani 1 1 d . . . . .
F2 F 0.50437(16) 0.70214(16) -0.1088(4) 0.0390(8) Uani 1 1 d . . . . .
F3 F 0.55553(18) 0.81578(16) -0.0290(4) 0.0497(8) Uani 1 1 d . . . . .
F4 F 0.42740(16) 0.76780(12) 0.0811(3) 0.0315(6) Uani 1 1 d . . . . .
F5 F 0.3658(2) 0.75311(16) -0.1667(4) 0.0596(10) Uani 1 1 d . . . . .
F6 F 0.4974(2) 0.80055(19) -0.2836(4) 0.0638(12) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.042(3) . ?
Au1 N1 2.065(3) . ?
Au1 S1 2.2762(9) . ?
Au1 S2 2.4006(8) . ?
S1 C13 1.741(3) . ?
S2 C13 1.729(4) . ?
N1 C12 1.348(4) . ?
N1 C8 1.356(4) . ?
N2 C13 1.297(4) . ?
N2 C18 1.484(4) . ?
N2 C14 1.487(5) . ?
C1 C6 1.393(5) . ?
C1 C2 1.396(5) . ?
C2 C3 1.398(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.514(5) . ?
C7 C8 1.494(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.383(4) . ?
C9 C10 1.381(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.513(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.520(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.519(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.515(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
P1 F6 1.569(3) . ?
P1 F5 1.582(3) . ?
P1 F2 1.590(3) . ?
P1 F3 1.591(3) . ?
P1 F1 1.606(2) . ?
P1 F4 1.608(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 N1 89.23(12) . . ?
C1 Au1 S1 93.82(9) . . ?
N1 Au1 S1 176.52(8) . . ?
C1 Au1 S2 169.15(9) . . ?
N1 Au1 S2 101.57(8) . . ?
S1 Au1 S2 75.43(3) . . ?
C13 S1 Au1 88.52(12) . . ?
C13 S2 Au1 84.85(11) . . ?
C12 N1 C8 120.1(3) . . ?
C12 N1 Au1 119.2(2) . . ?
C8 N1 Au1 120.5(2) . . ?
C13 N2 C18 122.6(3) . . ?
C13 N2 C14 122.0(3) . . ?
C18 N2 C14 115.1(3) . . ?
C6 C1 C2 121.0(3) . . ?
C6 C1 Au1 117.8(2) . . ?
C2 C1 Au1 121.2(2) . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C7 121.1(3) . . ?
C1 C6 C7 120.0(3) . . ?
C8 C7 C6 112.2(3) . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 C9 119.5(3) . . ?
N1 C8 C7 118.0(3) . . ?
C9 C8 C7 122.4(3) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 118.4(3) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
N1 C12 C11 122.3(3) . . ?
N1 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
N2 C13 S2 126.0(3) . . ?
N2 C13 S1 122.8(3) . . ?
S2 C13 S1 111.19(19) . . ?
N2 C14 C15 111.6(3) . . ?
N2 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
N2 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.5(3) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C15 110.2(3) . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C16 110.9(3) . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
N2 C18 C17 111.5(3) . . ?
N2 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
N2 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
F6 P1 F5 93.3(2) . . ?
F6 P1 F2 91.84(16) . . ?
F5 P1 F2 90.58(15) . . ?
F6 P1 F3 90.49(19) . . ?
F5 P1 F3 175.9(2) . . ?
F2 P1 F3 91.00(16) . . ?
F6 P1 F1 89.45(15) . . ?
F5 P1 F1 88.76(15) . . ?
F2 P1 F1 178.58(15) . . ?
F3 P1 F1 89.58(15) . . ?
F6 P1 F4 178.82(19) . . ?
F5 P1 F4 87.76(16) . . ?
F2 P1 F4 88.72(14) . . ?
F3 P1 F4 88.46(15) . . ?
F1 P1 F4 90.00(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.3(5) . . . . ?
Au1 C1 C2 C3 179.6(3) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C4 C5 C6 C1 0.3(5) . . . . ?
C4 C5 C6 C7 -178.4(3) . . . . ?
C2 C1 C6 C5 -0.3(5) . . . . ?
Au1 C1 C6 C5 -179.7(2) . . . . ?
C2 C1 C6 C7 178.4(3) . . . . ?
Au1 C1 C6 C7 -0.9(4) . . . . ?
C5 C6 C7 C8 122.3(3) . . . . ?
C1 C6 C7 C8 -56.4(4) . . . . ?
C12 N1 C8 C9 0.7(5) . . . . ?
Au1 N1 C8 C9 176.5(2) . . . . ?
C12 N1 C8 C7 -179.6(3) . . . . ?
Au1 N1 C8 C7 -3.8(4) . . . . ?
C6 C7 C8 N1 58.5(4) . . . . ?
C6 C7 C8 C9 -121.8(3) . . . . ?
N1 C8 C9 C10 -2.4(5) . . . . ?
C7 C8 C9 C10 177.9(3) . . . . ?
C8 C9 C10 C11 2.3(5) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C8 N1 C12 C11 1.3(5) . . . . ?
Au1 N1 C12 C11 -174.6(3) . . . . ?
C10 C11 C12 N1 -1.4(5) . . . . ?
C18 N2 C13 S2 4.5(5) . . . . ?
C14 N2 C13 S2 178.1(3) . . . . ?
C18 N2 C13 S1 -175.2(3) . . . . ?
C14 N2 C13 S1 -1.6(5) . . . . ?
Au1 S2 C13 N2 179.6(3) . . . . ?
Au1 S2 C13 S1 -0.63(16) . . . . ?
Au1 S1 C13 N2 -179.6(3) . . . . ?
Au1 S1 C13 S2 0.66(17) . . . . ?
C13 N2 C14 C15 135.5(4) . . . . ?
C18 N2 C14 C15 -50.5(4) . . . . ?
N2 C14 C15 C16 52.5(4) . . . . ?
C14 C15 C16 C17 -56.5(4) . . . . ?
C15 C16 C17 C18 57.0(4) . . . . ?
C13 N2 C18 C17 -134.7(4) . . . . ?
C14 N2 C18 C17 51.3(4) . . . . ?
C16 C17 C18 N2 -53.9(4) . . . . ?

_refine_diff_density_max         0.524
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.074

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_m18256
_database_code_depnum_ccdc_archive 'CCDC 1986843'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2017). 
# CIFFIX: http://xray.uky.edu/people/parkin/programs/ciffix 
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT987_m18256              
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: Such a refinement leads to a minor component occupancy factor of
0.02(1), i.e. 2(1)%.  For the sake of simplicity, the twin model was not 
retained.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H20 Au N2 S2, F6 P'
_chemical_formula_sum            'C17 H20 Au F6 N2 P S2'
_chemical_formula_weight         658.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.1989(4)
_cell_length_b                   18.1306(5)
_cell_length_c                   8.1046(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2086.4(1)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9998
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      27.45

_exptl_crystal_description       'rod cut from a needle'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    7.387
_shelx_estimated_absorpt_T_min   0.497
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;

_exptl_special_details           
; 
The crystal was mounted using polyisobutene oil on the tip of a fine glass 
fibre, which was fastened in a copper mounting pin with electrical solder. 
It was placed directly into the cold gas stream of a liquid-nitrogen based 
cryostat (Hope, 1994; Parkin & Hope, 1998). 
 
Diffraction data were collected with the crystal at 90K, which is standard 
practice in this laboratory for the majority of flash-cooled crystals. 
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 5.6
_diffrn_reflns_number            55452
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.666
_diffrn_reflns_theta_max         27.462
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999

_reflns_number_total             4784
_reflns_number_gt                4524
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998
_reflns_special_details          
; 
Reflections were merged by SHELXL according to the crystal 
class for the calculation of statistics and refinement. 
 
_reflns_Friedel_fraction is defined as the number of unique 
Friedel pairs measured divided by the number that would be 
possible theoretically, ignoring centric projections and 
systematic absences. 
;

_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'

_refine_special_details          
; 
Refinement progress was checked using Platon (Spek, 2009) and by 
an R-tensor (Parkin, 2000). The final model was further checked 
with the IUCr utility checkCIF. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.0296P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00083(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
Flack 'x' determined using 1875 quotients [(I+)-(I-)]/[(I+)+(I-)] 
[Parsons, Flack and Wagner (2013)]. 
;
_refine_ls_abs_structure_Flack   0.024(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4784
_refine_ls_number_parameters     311
_refine_ls_number_restraints     310
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0522
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   1.304
_refine_ls_restrained_S_all      1.292
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.50498(2) 0.44584(2) 0.32405(9) 0.01715(8) Uani 1 1 d . . . . .
S1 S 0.59526(11) 0.54667(9) 0.3803(2) 0.0187(3) Uani 1 1 d . . . . .
S2 S 0.66229(10) 0.39904(8) 0.3381(3) 0.0222(3) Uani 1 1 d . . . . .
C1 C 0.3791(4) 0.5018(3) 0.3436(8) 0.0123(11) Uani 1 1 d . U . . .
N1 N 0.4307(4) 0.3521(3) 0.2588(6) 0.0138(11) Uani 1 1 d . . . . .
C2 C 0.3698(5) 0.5738(4) 0.2859(7) 0.0180(15) Uani 1 1 d . . . . .
H2 H 0.422545 0.598731 0.240359 0.022 Uiso 1 1 calc R U . . .
C3 C 0.2833(5) 0.6089(4) 0.2952(8) 0.0204(16) Uani 1 1 d . . . . .
H3 H 0.275636 0.657635 0.254312 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2081(5) 0.5716(4) 0.3651(8) 0.0249(17) Uani 1 1 d . . . . .
H4 H 0.148660 0.595394 0.372437 0.030 Uiso 1 1 calc R U . . .
C5 C 0.2177(5) 0.4990(4) 0.4257(9) 0.0241(16) Uani 1 1 d . . . . .
H5 H 0.165748 0.474432 0.475064 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3048(5) 0.4640(4) 0.4118(9) 0.0208(15) Uani 1 1 d . . . . .
C7 C 0.3163(5) 0.3856(4) 0.4704(8) 0.0178(14) Uani 1 1 d . . . . .
H7A H 0.362023 0.384597 0.562546 0.021 Uiso 1 1 calc R U . . .
H7B H 0.255114 0.367624 0.513068 0.021 Uiso 1 1 calc R U . . .
C8 C 0.3493(4) 0.3353(3) 0.3381(11) 0.0174(12) Uani 1 1 d . . . . .
C9 C 0.2971(5) 0.2744(4) 0.2845(8) 0.0228(16) Uani 1 1 d . . . . .
H9 H 0.239562 0.262160 0.337810 0.027 Uiso 1 1 calc R U . . .
C10 C 0.3288(5) 0.2319(4) 0.1544(9) 0.0231(15) Uani 1 1 d . . . . .
H10 H 0.293461 0.190465 0.117923 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4122(5) 0.2503(4) 0.0781(9) 0.0281(16) Uani 1 1 d . . . . .
H11 H 0.434645 0.222714 -0.013501 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4629(5) 0.3102(4) 0.1384(8) 0.0185(14) Uani 1 1 d . . . . .
H12 H 0.522574 0.321308 0.091385 0.022 Uiso 1 1 calc R U . . .
C13 C 0.6930(5) 0.4882(4) 0.3873(9) 0.0208(14) Uani 1 1 d . . . . .
C14 C 0.7968(5) 0.5918(4) 0.4439(10) 0.0255(16) Uani 1 1 d . . . . .
H14A H 0.737636 0.617091 0.474774 0.031 Uiso 1 1 calc R U . . .
H14B H 0.817058 0.611610 0.335772 0.031 Uiso 1 1 calc R U . . .
N2 N 0.7770(4) 0.5117(3) 0.4249(7) 0.0230(14) Uani 1 1 d . . . . .
C15 C 0.8715(5) 0.6105(4) 0.5711(9) 0.0293(17) Uani 1 1 d . . . . .
H15A H 0.930372 0.585245 0.542962 0.044 Uiso 1 1 calc R U . . .
H15B H 0.850310 0.594365 0.680438 0.044 Uiso 1 1 calc R U . . .
H15C H 0.882003 0.663892 0.572200 0.044 Uiso 1 1 calc R U . . .
C16 C 0.8563(5) 0.4590(4) 0.4387(10) 0.0277(17) Uani 1 1 d . . . . .
H16A H 0.830909 0.408231 0.444360 0.033 Uiso 1 1 calc R U . . .
H16B H 0.890795 0.468693 0.542637 0.033 Uiso 1 1 calc R U . . .
C17 C 0.9246(5) 0.4641(4) 0.2953(10) 0.032(2) Uani 1 1 d . . . . .
H17A H 0.891982 0.451078 0.192788 0.048 Uiso 1 1 calc R U . . .
H17B H 0.977089 0.429995 0.313343 0.048 Uiso 1 1 calc R U . . .
H17C H 0.948762 0.514618 0.287078 0.048 Uiso 1 1 calc R U . . .
P1 P 0.5360(5) 0.2082(3) 0.5954(7) 0.0197(6) Uani 0.622(9) 1 d D U P A 1
F1 F 0.5740(7) 0.1300(4) 0.5366(11) 0.0348(19) Uani 0.622(9) 1 d D U P A 1
F2 F 0.4970(9) 0.2863(5) 0.6540(16) 0.058(3) Uani 0.622(9) 1 d D U P A 1
F3 F 0.6385(6) 0.2250(5) 0.6622(16) 0.063(3) Uani 0.622(9) 1 d D U P A 1
F4 F 0.5680(7) 0.2443(6) 0.4297(12) 0.065(3) Uani 0.622(9) 1 d D U P A 1
F5 F 0.4361(5) 0.1910(4) 0.5195(12) 0.040(2) Uani 0.622(9) 1 d D U P A 1
F6 F 0.5058(7) 0.1713(6) 0.7639(9) 0.063(3) Uani 0.622(9) 1 d D U P A 1
P1' P 0.5318(7) 0.2139(6) 0.6141(12) 0.0197(6) Uani 0.378(9) 1 d D U P A 2
F1' F 0.5729(11) 0.1321(7) 0.6143(18) 0.0348(19) Uani 0.378(9) 1 d D U P A 2
F2' F 0.4927(16) 0.2964(8) 0.606(3) 0.058(3) Uani 0.378(9) 1 d D U P A 2
F3' F 0.5684(9) 0.2254(6) 0.7969(12) 0.037(3) Uani 0.378(9) 1 d D U P A 2
F4' F 0.6288(11) 0.2444(9) 0.554(2) 0.062(5) Uani 0.378(9) 1 d D U P A 2
F5' F 0.4967(14) 0.2024(8) 0.4306(16) 0.067(6) Uani 0.378(9) 1 d D U P A 2
F6' F 0.4357(10) 0.1837(9) 0.683(2) 0.067(5) Uani 0.378(9) 1 d D U P A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.061(5) . ?
Au1 N1 2.069(5) . ?
Au1 S1 2.2788(16) . ?
Au1 S2 2.3920(14) . ?
S1 C13 1.747(7) . ?
S2 C13 1.721(7) . ?
C1 C6 1.373(9) . ?
C1 C2 1.393(8) . ?
N1 C12 1.318(8) . ?
N1 C8 1.358(8) . ?
C2 C3 1.385(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.508(9) . ?
C7 C8 1.485(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.399(8) . ?
C9 C10 1.381(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N2 1.303(8) . ?
C14 N2 1.487(9) . ?
C14 C15 1.517(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N2 C16 1.481(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.516(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
P1 F4 1.561(8) . ?
P1 F5 1.578(8) . ?
P1 F6 1.580(8) . ?
P1 F3 1.582(9) . ?
P1 F1 1.590(7) . ?
P1 F2 1.593(8) . ?
P1' F4' 1.559(11) . ?
P1' F6' 1.574(11) . ?
P1' F5' 1.583(11) . ?
P1' F3' 1.584(11) . ?
P1' F1' 1.595(10) . ?
P1' F2' 1.596(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 N1 89.0(2) . . ?
C1 Au1 S1 94.46(15) . . ?
N1 Au1 S1 175.47(15) . . ?
C1 Au1 S2 168.70(18) . . ?
N1 Au1 S2 101.33(15) . . ?
S1 Au1 S2 75.51(6) . . ?
C13 S1 Au1 88.1(2) . . ?
C13 S2 Au1 85.1(2) . . ?
C6 C1 C2 121.9(6) . . ?
C6 C1 Au1 116.9(4) . . ?
C2 C1 Au1 121.2(4) . . ?
C12 N1 C8 121.1(6) . . ?
C12 N1 Au1 119.0(4) . . ?
C8 N1 Au1 119.9(4) . . ?
C3 C2 C1 119.8(6) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 118.7(6) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 121.6(6) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 118.8(7) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C1 C6 C5 119.2(6) . . ?
C1 C6 C7 120.9(6) . . ?
C5 C6 C7 119.9(6) . . ?
C8 C7 C6 112.7(6) . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N1 C8 C9 118.8(6) . . ?
N1 C8 C7 118.2(5) . . ?
C9 C8 C7 122.9(6) . . ?
C10 C9 C8 120.3(6) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 119.2(7) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 118.5(6) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
N1 C12 C11 122.0(6) . . ?
N1 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
N2 C13 S2 126.4(5) . . ?
N2 C13 S1 122.4(5) . . ?
S2 C13 S1 111.2(4) . . ?
N2 C14 C15 114.9(6) . . ?
N2 C14 H14A 108.5 . . ?
C15 C14 H14A 108.5 . . ?
N2 C14 H14B 108.5 . . ?
C15 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C13 N2 C16 120.2(6) . . ?
C13 N2 C14 121.1(6) . . ?
C16 N2 C14 118.5(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 112.9(6) . . ?
N2 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
N2 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F4 P1 F5 90.6(6) . . ?
F4 P1 F6 178.8(7) . . ?
F5 P1 F6 90.5(6) . . ?
F4 P1 F3 86.9(6) . . ?
F5 P1 F3 177.0(8) . . ?
F6 P1 F3 92.0(7) . . ?
F4 P1 F1 91.0(5) . . ?
F5 P1 F1 90.7(5) . . ?
F6 P1 F1 88.5(5) . . ?
F3 P1 F1 87.8(6) . . ?
F4 P1 F2 89.1(6) . . ?
F5 P1 F2 88.8(6) . . ?
F6 P1 F2 91.4(6) . . ?
F3 P1 F2 92.6(6) . . ?
F1 P1 F2 179.5(7) . . ?
F4' P1' F6' 177.3(11) . . ?
F4' P1' F5' 91.9(11) . . ?
F6' P1' F5' 90.8(10) . . ?
F4' P1' F3' 87.3(8) . . ?
F6' P1' F3' 90.0(9) . . ?
F5' P1' F3' 179.2(12) . . ?
F4' P1' F1' 90.4(9) . . ?
F6' P1' F1' 89.6(9) . . ?
F5' P1' F1' 89.6(8) . . ?
F3' P1' F1' 90.1(7) . . ?
F4' P1' F2' 87.9(10) . . ?
F6' P1' F2' 92.2(10) . . ?
F5' P1' F2' 88.6(9) . . ?
F3' P1' F2' 91.7(9) . . ?
F1' P1' F2' 177.4(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.6(9) . . . . ?
Au1 C1 C2 C3 177.5(4) . . . . ?
C1 C2 C3 C4 1.2(9) . . . . ?
C2 C3 C4 C5 -0.4(10) . . . . ?
C3 C4 C5 C6 -1.1(10) . . . . ?
C2 C1 C6 C5 -0.8(10) . . . . ?
Au1 C1 C6 C5 -179.1(5) . . . . ?
C2 C1 C6 C7 178.8(6) . . . . ?
Au1 C1 C6 C7 0.6(8) . . . . ?
C4 C5 C6 C1 1.7(10) . . . . ?
C4 C5 C6 C7 -178.0(6) . . . . ?
C1 C6 C7 C8 -57.5(8) . . . . ?
C5 C6 C7 C8 122.1(7) . . . . ?
C12 N1 C8 C9 -3.1(10) . . . . ?
Au1 N1 C8 C9 175.8(5) . . . . ?
C12 N1 C8 C7 -178.9(6) . . . . ?
Au1 N1 C8 C7 0.0(8) . . . . ?
C6 C7 C8 N1 56.3(8) . . . . ?
C6 C7 C8 C9 -119.3(7) . . . . ?
N1 C8 C9 C10 0.7(10) . . . . ?
C7 C8 C9 C10 176.3(7) . . . . ?
C8 C9 C10 C11 -0.1(10) . . . . ?
C9 C10 C11 C12 1.7(11) . . . . ?
C8 N1 C12 C11 4.9(10) . . . . ?
Au1 N1 C12 C11 -174.0(5) . . . . ?
C10 C11 C12 N1 -4.2(11) . . . . ?
Au1 S2 C13 N2 176.9(7) . . . . ?
Au1 S2 C13 S1 -3.4(3) . . . . ?
Au1 S1 C13 N2 -176.7(6) . . . . ?
Au1 S1 C13 S2 3.5(4) . . . . ?
S2 C13 N2 C16 -3.9(10) . . . . ?
S1 C13 N2 C16 176.4(5) . . . . ?
S2 C13 N2 C14 172.0(5) . . . . ?
S1 C13 N2 C14 -7.7(10) . . . . ?
C15 C14 N2 C13 147.4(7) . . . . ?
C15 C14 N2 C16 -36.6(9) . . . . ?
C13 N2 C16 C17 106.8(8) . . . . ?
C14 N2 C16 C17 -69.2(8) . . . . ?

_refine_diff_density_max         0.764
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.106

